4-amino-1-[(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-2-yl]pyrimidin-2-one

C22H43N3O3SSi2 — CID 10254825

IUPAC4-amino-1-[(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-2-yl]pyrimidin-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1CC(n2ccc(N)nc2=O)S[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H43N3O3SSi2/c1-21(2,3)30(7,8)27-14-16-13-19(25-12-11-18(23)24-20(25)26)29-17(16)15-28-31(9,10)22(4,5)6/h11-12,16-17,19H,13-15H2,1-10H3,(H2,23,24,26)/t16-,17-,19?/m1/s1
InChIKeyQALLIOHGEHHTRF-QNZPCDNOSA-N
MW485.84 g/mol
LogP5.49
Rot. Bonds7

About 4-amino-1-[(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-2-yl]pyrimidin-2-one

4-amino-1-[(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-2-yl]pyrimidin-2-one (PubChem CID 10254825) has the molecular formula C22H43N3O3SSi2 and a molecular weight of 485.84 g/mol. Its IUPAC name is 4-amino-1-[(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-2-yl]pyrimidin-2-one
PubChem CID10254825
Molecular FormulaC22H43N3O3SSi2
Molecular Weight485.84 g/mol
Exact Mass485.26
IUPAC Name4-amino-1-[(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-2-yl]pyrimidin-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1CC(n2ccc(N)nc2=O)S[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H43N3O3SSi2/c1-21(2,3)30(7,8)27-14-16-13-19(25-12-11-18(23)24-20(25)26)29-17(16)15-28-31(9,10)22(4,5)6/h11-12,16-17,19H,13-15H2,1-10H3,(H2,23,24,26)/t16-,17-,19?/m1/s1
InChIKeyQALLIOHGEHHTRF-QNZPCDNOSA-N
XLogP5.49
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.84
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 11256415
4-amino-1-[(5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]pyrimidin-2-one
CID 70284737
4-amino-1-[(4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 101108227
4-amino-1-[(3R,5S)-3-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]pyrimidin-2-one
CID 174181783
4-amino-1-[(2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-1,3-dioxolan-4-yl]pyrimidin-2-one
CID 102225749
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-thiophen-2-ylpyrimidin-2-one
CID 102276677
4-amino-1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 58763546
4-amino-1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 150696636
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-difluorooxolan-3-yl] 2-bromopropanoate
CID 88580032
1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 164686528
2-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-3-yl]-N-methylacetamide
CID 11649603
4-amino-1-[(2R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 10580719

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-2-yl]pyrimidin-2-one (CID 10254825) is 4-amino-1-[(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-2-yl]pyrimidin-2-one is CC(C)(C)[Si](C)(C)OC[C@H]1CC(n2ccc(N)nc2=O)S[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-amino-1-[(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-2-yl]pyrimidin-2-one?
The InChIKey is QALLIOHGEHHTRF-QNZPCDNOSA-N. The full InChI is InChI=1S/C22H43N3O3SSi2/c1-21(2,3)30(7,8)27-14-16-13-19(25-12-11-18(23)24-20(25)26)29-17(16)15-28-31(9,10)22(4,5)6/h11-12,16-17,19H,13-15H2,1-10H3,(H2,23,24,26)/t16-,17-,19?/m1/s1.
What are the key properties of 4-amino-1-[(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-2-yl]pyrimidin-2-one?
4-amino-1-[(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-2-yl]pyrimidin-2-one has a molecular weight of 485.84 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 10254825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).